2-(9a-methyl-5aH-dibenzothiophen-2-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine

C59H39N3S — CID 163705405

About 2-(9a-methyl-5aH-dibenzothiophen-2-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine

2-(9a-methyl-5aH-dibenzothiophen-2-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 163705405) has the molecular formula C59H39N3S and a molecular weight of 822.05 g/mol. Its IUPAC name is 2-(9a-methyl-5aH-dibenzothiophen-2-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9a-methyl-5aH-dibenzothiophen-2-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 163705405
• Molecular Formula: C59H39N3S
• Molecular Weight: 822.05 g/mol
• Exact Mass: 821.29
• IUPAC Name: 2-(9a-methyl-5aH-dibenzothiophen-2-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
• SMILES: CC12C=CC=CC1Sc1ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5)c4)n3)cc12
• InChI: InChI=1S/C59H39N3S/c1-58-33-12-11-24-54(58)63-53-32-30-43(36-52(53)58)57-61-55(39-14-3-2-4-15-39)60-56(62-57)42-17-13-16-40(34-42)37-25-27-38(28-26-37)41-29-31-47-46-20-7-10-23-50(46)59(51(47)35-41)48-21-8-5-18-44(48)45-19-6-9-22-49(45)59/h2-36,54H,1H3
• InChIKey: KEPVJONSBGMTDL-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.05
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(9a-methyl-5aH-dibenzothiophen-2-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2-(9a-methyl-5aH-dibenzothiophen-2-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine (CID 163705405) is 2-(9a-methyl-5aH-dibenzothiophen-2-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-(9a-methyl-5aH-dibenzothiophen-2-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2-(9a-methyl-5aH-dibenzothiophen-2-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine is CC12C=CC=CC1Sc1ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5)c4)n3)cc12.

What is the InChIKey of 2-(9a-methyl-5aH-dibenzothiophen-2-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine?

The InChIKey is KEPVJONSBGMTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39N3S/c1-58-33-12-11-24-54(58)63-53-32-30-43(36-52(53)58)57-61-55(39-14-3-2-4-15-39)60-56(62-57)42-17-13-16-40(34-42)37-25-27-38(28-26-37)41-29-31-47-46-20-7-10-23-50(46)59(51(47)35-41)48-21-8-5-18-44(48)45-19-6-9-22-49(45)59/h2-36,54H,1H3.

What are the key properties of 2-(9a-methyl-5aH-dibenzothiophen-2-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine?

2-(9a-methyl-5aH-dibenzothiophen-2-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 822.05 g/mol, XLogP of 14.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9a-methyl-5aH-dibenzothiophen-2-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 163705405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).